5759184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 5 5 6 6 6 6 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 15 16 16 17 18 19 7 3 11 14 17 14 17 18 19 7 8 9 10 11 20 21 22 23 24 25 26 27 28 12 13 29 15 16 30 18 31 19 32 33 34 35 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 11 2 7 12 13 29 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 4.5981 4.5981 5.5116 5.6808 2.866 2.866 3.732 2 3.366 2.366 3.732 2.866 2.866 4.7026 3.732 2 6.1808 3.732 2 2.31 1.4631 1.69 3.903 3.676 2.8291 1.8291 2.056 2.903 2.3291 4.2419 4.269 1.4631 6.7974 4.269 1.4631 2.067 0.067 0.4737 -1.1354 -2.933 2.067 1.567 2.567 2.933 1.201 0.567 0.067 -0.933 -0.9275 -1.433 -1.433 -0.2694 -2.433 -2.433 3.1039 2.877 2.03 2.623 3.47 3.243 1.511 0.664 0.891 0.377 -1.3424 -1.123 -1.123 -0.2046 -2.743 -2.743 8 8 8 8 8 8 8 8 8 8 8 2 2 3 4 4 5 5 13 13 15 16 3 14 17 14 17 18 19 15 16 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 353 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073A0000000000000000000000000000001600000002C000000000000000001E000001E00080000000E0CC19A043F9096081000AA02B477640092802B3182A01DD821B864D8882862C099B1842008688002C8C9861000000B00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4,4-dimethyl-1-(4-pyridyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4,4-dimethyl-1-pyridin-4-yl-2-(1,2,4-triazol-1-yl)-1-penten-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-4,4-dimethyl-1-pyridin-4-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4,4-dimethyl-1-pyridin-4-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4,4-dimethyl-1-pyridin-4-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4,4-dimethyl-1-(4-pyridyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H16N4O/c1-14(2,3)13(19)12(18-10-16-9-17-18)8-11-4-6-15-7-5-11/h4-10H,1-3H3/b12-8- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RWGVZBKPILHLAJ-WQLSENKSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.13241115 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H16N4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C(=O)C(=CC1=CC=NC=C1)N2C=NC=N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C(=O)/C(=C/C1=CC=NC=C1)/N2C=NC=N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 60.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.13241115 19 0 0 0 1 1 0 0 1 -1